(4'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-13'-(oxan-4-ylmethylamino)spiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene]-2,4,6-trione

C24H28FN5O6 — CID 67432854

IUPAC(4'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-13'-(oxan-4-ylmethylamino)spiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene]-2,4,6-trione
SMILESC[C@@H]1CN2c3c(cc4c(NCC5CCOCC5)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1
InChIInChI=1S/C24H28FN5O6/c1-11-10-30-17-14(8-24(19(30)12(2)35-11)21(31)27-23(33)28-22(24)32)7-15-18(16(17)25)36-29-20(15)26-9-13-3-5-34-6-4-13/h7,11-13,19H,3-6,8-10H2,1-2H3,(H,26,29)(H2,27,28,31,32,33)/t11-,12+,19-/m1/s1
InChIKeyGUJHWGTZPWLQLN-UYSIFFEZSA-N
MW501.52 g/mol
LogP1.70
Rot. Bonds3

About (4'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-13'-(oxan-4-ylmethylamino)spiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene]-2,4,6-trione

(4'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-13'-(oxan-4-ylmethylamino)spiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene]-2,4,6-trione (PubChem CID 67432854) has the molecular formula C24H28FN5O6 and a molecular weight of 501.52 g/mol. Its IUPAC name is (4'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-13'-(oxan-4-ylmethylamino)spiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene]-2,4,6-trione.

Molecular Properties

Compound Name(4'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-13'-(oxan-4-ylmethylamino)spiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene]-2,4,6-trione
PubChem CID67432854
Molecular FormulaC24H28FN5O6
Molecular Weight501.52 g/mol
Exact Mass501.20
IUPAC Name(4'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-13'-(oxan-4-ylmethylamino)spiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene]-2,4,6-trione
SMILESC[C@@H]1CN2c3c(cc4c(NCC5CCOCC5)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1
InChIInChI=1S/C24H28FN5O6/c1-11-10-30-17-14(8-24(19(30)12(2)35-11)21(31)27-23(33)28-22(24)32)7-15-18(16(17)25)36-29-20(15)26-9-13-3-5-34-6-4-13/h7,11-13,19H,3-6,8-10H2,1-2H3,(H,26,29)(H2,27,28,31,32,33)/t11-,12+,19-/m1/s1
InChIKeyGUJHWGTZPWLQLN-UYSIFFEZSA-N
XLogP1.70
TPSA135.03 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.52
LogP ≤ 51.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (4'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-13'-(oxan-4-ylmethylamino)spiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene]-2,4,6-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-13'-(oxan-4-ylmethylamino)spiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene]-2,4,6-trione?
The IUPAC name of (4'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-13'-(oxan-4-ylmethylamino)spiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene]-2,4,6-trione (CID 67432854) is (4'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-13'-(oxan-4-ylmethylamino)spiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene]-2,4,6-trione.
What is the SMILES notation for (4'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-13'-(oxan-4-ylmethylamino)spiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene]-2,4,6-trione?
The canonical SMILES for (4'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-13'-(oxan-4-ylmethylamino)spiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene]-2,4,6-trione is C[C@@H]1CN2c3c(cc4c(NCC5CCOCC5)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1.
What is the InChIKey of (4'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-13'-(oxan-4-ylmethylamino)spiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene]-2,4,6-trione?
The InChIKey is GUJHWGTZPWLQLN-UYSIFFEZSA-N. The full InChI is InChI=1S/C24H28FN5O6/c1-11-10-30-17-14(8-24(19(30)12(2)35-11)21(31)27-23(33)28-22(24)32)7-15-18(16(17)25)36-29-20(15)26-9-13-3-5-34-6-4-13/h7,11-13,19H,3-6,8-10H2,1-2H3,(H,26,29)(H2,27,28,31,32,33)/t11-,12+,19-/m1/s1.
What are the key properties of (4'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-13'-(oxan-4-ylmethylamino)spiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene]-2,4,6-trione?
(4'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-13'-(oxan-4-ylmethylamino)spiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene]-2,4,6-trione has a molecular weight of 501.52 g/mol, XLogP of 1.70, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-13'-(oxan-4-ylmethylamino)spiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene]-2,4,6-trione is sourced from PubChem (CID 67432854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).